Publications by the researcher in collaboration with EMILIO SAN FABIAN MAROTO (41)

2023

  1. Electronic structure of rhombus-shaped nanographenes: system size evolution from closed- to open-shell ground states

    Physical Chemistry Chemical Physics, Vol. 25, Núm. 16, pp. 11697-11706

2022

  1. On the mechanism of electrochemical functionalization of carbon nanotubes with different structures with aminophenylphosphonic acid isomers: an experimental and computational approach

    Journal of Materials Chemistry A, Vol. 10, Núm. 13, pp. 7271-7290

  2. Organic Emitters Showing Excited-States Energy Inversion: An Assessment of MC-PDFT and Correlation Energy Functionals Beyond TD-DFT

    Computation, Vol. 10, Núm. 2

2021

  1. Peri -Acenoacene molecules: Tuning of the singlet and triplet excitation energies by modifying their radical character

    Physical Chemistry Chemical Physics, Vol. 23, Núm. 41, pp. 24016-24028

  2. Singlet-Triplet Excited-State Inversion in Heptazine and Related Molecules: Assessment of TD-DFT and ab initio Methods

    ChemPhysChem, Vol. 22, Núm. 6, pp. 553-560

2020

  1. Investigating the (Poly)Radicaloid Nature of Real-World Organic Compounds with DFT-Based Methods

    Journal of Physical Chemistry A, Vol. 124, Núm. 18, pp. 3590-3600

  2. Nonempirical (double-hybrid) density functionals applied to atomic excitation energies: A systematic basis set investigation

    International Journal of Quantum Chemistry, Vol. 120, Núm. 11

2019

  1. Emerging DFT methods and their importance for challenging molecular systems with orbital degeneracy

    Computation, Vol. 7, Núm. 4, pp. 1-14

  2. Post-synthetic efficient functionalization of polyaniline with phosphorus-containing groups. Effect of phosphorus on electrochemical properties

    European Polymer Journal, Vol. 119, pp. 272-280

  3. Towards understanding the active sites for the ORR in N-doped carbon materials through fine-tuning of nitrogen functionalities: An experimental and computational approach

    Journal of Materials Chemistry A, Vol. 7, Núm. 42, pp. 24239-24250

2018

  1. The role of topology in organic molecules: Origin and comparison of the radical character in linear and cyclic oligoacenes and related oligomers

    Physical Chemistry Chemical Physics, Vol. 20, Núm. 10, pp. 7112-7124

2017

  1. The application of TD-DFT to excited states of a family of TPD molecules interesting for optoelectronic use

    Theoretical Chemistry Accounts, Vol. 136, Núm. 7

2016

  1. Theoretical Study of Cyclic Pyrene Oligomers and Their Resemblance with Cyclic Paraphenylenes: Disclosing Structure-Property Relationships for Cyclic Nanorings

    Journal of Physical Chemistry C, Vol. 120, Núm. 38, pp. 22069-22078

  2. Theoretical Study of Strained Carbon-Based Nanobelts: Structural, Energetic, Electronic, and Magnetic Properties of [n]Cyclacenes

    Advanced Magnetic and Optical Materials (wiley), pp. 165-184

2015

  1. Intra- and intermolecular dispersion interactions in [n]cycloparaphenylenes: Do they influence their structural and electronic properties?

    ChemPhysChem, Vol. 16, Núm. 7, pp. 1520-1528

2011

  1. Red para la elaboración de las guías docentes de las asignaturas del segundo curso del Grado en Química

    Redes de investigación docente universitaria: innovaciones metodológicas (Servicio de Publicaciones), pp. 724-741

  2. Trabajo de coordinación para la implementación del segundo curso del grado en química: [póster]

    IX Jornades de xarxes d'investigació en docència universitària: disseny de bones pràctiques docents en el context actual

2005

  1. Molecular electronics with gaussian98/03

    Computational Chemistry: Reviews Of Current Trends, Vol. 9 (World Scientific Publishing Co.), pp. 1-46

2004

  1. Conductance fluctuations in metallic nanocontacts

    Physical Review B - Condensed Matter and Materials Physics, Vol. 70, Núm. 4

  2. Correlation factor approach to the correlation energy functional

    Theoretical Chemistry Accounts, Vol. 111, Núm. 1, pp. 1-17